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Cyanomethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

PubChem CID
7848895
Structure
Cyanomethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate_small.png
Cyanomethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate_3D_Structure.png
Molecular Formula
Molecular Weight
286.28 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-07-30
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cyanomethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bes(4-F)-Sar-OAcn
Sequence
G
IUPAC
N-(4-fluorobenzenesulfonyl)-sarcosine cyanomethyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

cyanomethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C11H11FN2O4S/c1-14(8-11(15)18-7-6-13)19(16,17)10-4-2-9(12)3-5-10/h2-5H,7-8H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

ZDEWBHUUBZPQHA-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CN(CC(=O)OCC#N)S(=O)(=O)C1=CC=C(C=C1)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C11H11FN2O4S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
286.04235617 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
286.04235617 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
95.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
457
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

CONTENTS